General Information of the Compound
| Compound ID |
CP0392752
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminobenzoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
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| Structure |
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| Formula |
C79H120N26O19
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| Molecular Weight |
1737.992
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccccc1N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
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| InChI |
InChI=1S/C79H120N26O19/c1-39(2)31-54(98-70(117)56(33-43-18-22-46(107)23-19-43)100-71(118)57(35-45-37-89-38-93-45)101-66(113)50(15-10-28-90-77(83)84)94-64(111)48-13-8-9-14-49(48)80)69(116)102-58(36-61(82)110)72(119)99-55(32-40(3)4)73(120)104-62(41(5)6)74(121)105-63(42(7)106)75(122)97-52(17-12-30-92-79(87)88)65(112)96-53(26-27-60(81)109)68(115)95-51(16-11-29-91-78(85)86)67(114)103-59(76(123)124)34-44-20-24-47(108)25-21-44/h8-9,13-14,18-25,37-42,50-59,62-63,106-108H,10-12,15-17,26-36,80H2,1-7H3,(H2,81,109)(H2,82,110)(H,89,93)(H,94,111)(H,95,115)(H,96,112)(H,97,122)(H,98,117)(H,99,119)(H,100,118)(H,101,113)(H,102,116)(H,103,114)(H,104,120)(H,105,121)(H,123,124)(H4,83,84,90)(H4,85,86,91)(H4,87,88,92)/t42-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,62+,63+/m1/s1
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| InChIKey |
KOFSEBGXKJTRQA-DVERMALCSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02259, Neuropeptide Y receptor type 1
Protein ID: PT01909, Neuropeptide Y receptor type 4